N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(4-methylphenoxy)ethyl]pyridin-2-amine

• ChemBase编号: 572788
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1C)c1cnc(N(CCOc2ccc(cc2)C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)OCCN(c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C18H20N4O2/c1-13-4-7-16(8-5-13)23-11-10-22(3)17-9-6-15(12-19-17)18-20-14(2)21-24-18/h4-9,12H,10-11H2,1-3H3
• InChIKey: CZBOUTJCLSVLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(4-methylphenoxy)ethyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(4-methylphenoxy)ethyl]pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(4-methylphenoxy)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9638402
• LogD (pH = 7.4): 4.049231
• Log P: 4.0504417
• 摩尔折射率: 104.5787 cm^3
• 极化性: 35.278244 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.74
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6